Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45286
Common Name:	3,4-Dimethoxybenzaldehyde
Systematic Name:	3,4-dimethoxybenzaldehyde
RefMet Name:	3,4-Dimethoxybenzaldehyde
Synonyms:	[PubChem Synonyms]
Exact Mass:	166.0630 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C9H10O3
InChIKey:	WJUFSDZVCOTFON-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Methoxybenzenes
ClassyFire direct parent:	Dimethoxybenzenes
SMILES:	COc1ccc(cc1OC)C=O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	8419
CHEBI ID:	17098
HMDB ID:	HMDB0032138
KEGG ID:	C02201
Chemspider ID:	21106008
BMRB ID:	bmse010220
MetaCyc ID:	VERATRALDEHYDE
EPA CompTox DB:	DTXCID406285
Plant Metabolite Hub(Pmhub):	MS000007995

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.